Molecule card · MolClass #24913
3617-0111
3617-0111: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3617-0111Compound aggregation · compound_name
- MolClass ID
- 24913
- InChIKey
- CVRGYRFEFGONQO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)NC(=O)COc2ccccc2
- Standard InChI
- InChI=1S/C14H14N2O2/c1-11-6-5-9-13(15-11)16-14(17)10-18-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,15,16,17)
- Stored Murcko scaffold
- n1ccccc1N[CH]COc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.466
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound aggregation
Dataset #16 · 3617-0111